REMARK Name = BDB039235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.545 -2.800 -0.917 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.950 -1.569 -0.705 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.498 -1.442 -0.623 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.986 -0.025 -0.599 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.861 1.085 -0.625 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.356 2.392 -0.628 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.982 2.645 -0.574 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.121 1.542 -0.526 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.254 1.404 -0.455 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.542 0.048 -0.482 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.568 -0.662 -0.504 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.349 0.857 -0.712 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.601 0.236 -0.543 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.743 -0.496 -0.127 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.748 -3.009 -0.809 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.925 -0.555 -0.467 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -2.417 -0.703 0.983 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -3.401 -1.857 1.119 0.00 0.00 +0.110 C ATOM 19 N LIG 1 -2.739 -3.148 0.793 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -1.689 -3.066 -0.265 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -1.952 -1.903 -1.211 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 -3.803 -4.473 0.716 0.00 0.00 +0.029 S ATOM 23 O LIG 1 -4.761 -4.334 1.793 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -4.239 -4.609 -0.657 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 -2.724 -5.830 1.125 0.00 0.00 +0.215 C ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.220 -5.046 -1.498 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.644 -3.762 -1.260 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.232 2.493 -0.351 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.276 3.324 -1.637 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.016 3.334 0.924 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.219 4.172 1.292 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.292 3.604 1.993 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.411 4.371 2.318 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.469 5.713 1.946 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.407 6.289 1.252 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.287 5.523 0.926 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 6